61527
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5392    0.9168    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.7143    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -0.2661   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.9927    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.4050    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.1739   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.5570   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.3491    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -0.7320   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    0.5896   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.2542   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.5366    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842    2.5370   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    3.0988    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.3171    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -0.3187   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457   -1.8149    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.1870   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    0.1637   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.1869    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61527

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.06
11 0.15
2 -0.57
3 -0.09
4 -0.04
5 -0.04
6 -0.15
7 0.6
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000F05700000002

>  <PUBCHEM_MMFF94_ENERGY>
11.3073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343868822682271159
10857977 72 18411407432187385858
12524768 44 18343025466998503454
12897270 3 18410577284087293734
14128692 85 18129660949324912855
16945 1 18338517563729337253
18185500 45 18410575114954742358
193761 8 17473825022456925379
20201158 50 18335137634862922986
21040471 1 17329992391626150788
23552423 10 18188777132579779022
241688 4 18265897960341237392
2748010 2 18339358556890903140
29004967 10 18408608088462779642
369184 2 18337106774304650650
5084963 1 18057319492303338858

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.93
1.86
0.6
1.07
0.73
0
-1.11
0
-0.71
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.061

>  <PUBCHEM_SHAPE_VOLUME>
114.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
